Geometry & MOs

Info

ID:	272326
PubChem CID:	103739737
Reduced:	NSO4C25H29 (1)
Stoich.:	ABC4D25E29 (1)
Weight, g/mol:	365.16608
ΔH_f, kcal/mol:	-136.44
Dipole, Da:	3.23
IP(EA), eV:	-8.78(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,5-dimethyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]thiane-3-carboxylic acid

Drug info:

PubChemData

Smile

CCN(C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4(CSCCC4(C)C)C(=O)O

DOS

IR

Vibrations